methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate

C13H14N2O7 — CID 73057305

IUPACmethyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate
SMILESC=CCC(C(=O)C(=O)OC)n1cc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-4-5-9(11(16)13(18)22-3)14-7-8(15(19)20)6-10(14)12(17)21-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyXRNPHQMPLMSGLL-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.04
Rot. Bonds7

About methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate

methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate (PubChem CID 73057305) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate
PubChem CID73057305
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Namemethyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate
SMILESC=CCC(C(=O)C(=O)OC)n1cc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-4-5-9(11(16)13(18)22-3)14-7-8(15(19)20)6-10(14)12(17)21-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyXRNPHQMPLMSGLL-UHFFFAOYSA-N
XLogP1.04
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 157051092
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
methyl (2S)-2-nitropent-4-enoate
CID 88878128
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate?
The IUPAC name of methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate (CID 73057305) is methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate is C=CCC(C(=O)C(=O)OC)n1cc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate?
The InChIKey is XRNPHQMPLMSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7/c1-4-5-9(11(16)13(18)22-3)14-7-8(15(19)20)6-10(14)12(17)21-2/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate?
methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 73057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).